GENERAL INFO

Title: 000036789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -977.509669178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9347 -0.0760 -0.7515 4.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6018 -83.7316 -84.3668 4.9891 0.1280 -3.0783

JOB |

Energies

Energy Value Units
SCF Done: -977.509696134 Eh
Zero-point correction 0.199756 Eh
Thermal correction to Energy 0.212071 Eh
Thermal correction to Enthalpy 0.213016 Eh
Thermal correction to Gibbs Free Energy 0.160006 Eh
Sum of electronic and zero-point Energies -977.309940 Eh
Sum of electronic and thermal Energies -977.297625 Eh
Sum of electronic and thermal Enthalpies -977.296681 Eh
Sum of electronic and thermal Free Energies -977.349690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9941 -0.0798 0.2937 4.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2793 -85.0721 -82.1578 -4.8265 1.8141 -1.9187

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